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At least 91 records · Page 5
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DOE OSTI2020

Materials Data on Sc2InPd2 by Materials Project

Sc2Pd2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.89 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.24 Å. Pd is bonded in a 6-coordinate geometry to six Sc and two equivalent In atoms. Both Pd–In bond lengths are 2.97 Å. In is bonded in a 12-coordinate geometry to eight Sc and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3S2 by Materials Project

Pd3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.38 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Pd–Bi bond distances ranging from 2.77–3.15 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.85 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. S is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaPd2 by Materials Project

Pd2MnGa crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to six Pd and four equivalent Ga atoms. There are a spread of Mn–Pd bond distances ranging from 2.64–2.83 Å. All Mn–Ga bond lengths are 2.81 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four equivalent Mn and two equivalent Ga atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Mn and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.61 Å. Ga is bonded in a distorted q6 geometry to four equivalent Mn and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd3 by Materials Project

Pd3B is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pd3B sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a bent 150 degrees geometry to two equivalent B atoms. There are one shorter (2.17 Å) and one longer (2.22 Å) Pd–B bond lengths. In the second Pd site, Pd is bonded in a distorted water-like geometry to two equivalent B atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) Pd–B bond lengths. B is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTlPd by Materials Project

PrPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to two equivalent Pr, five Pd, and three equivalent Tl atoms. Both Pr–Pr bond lengths are 3.24 Å. There are four shorter (3.32 Å) and one longer (3.48 Å) Pr–Pd bond lengths. There are one shorter (3.02 Å) and two longer (3.17 Å) Pr–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. Tl is bonded in a 6-coordinate geometry to three equivalent Pr and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.62–3.18 Å. The Ce–Si bond length is 3.40 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.81–3.10 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.63–3.17 Å. The Ce–Si bond length is 3.42 Å. There are twenty inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.72 Å. In the seventh Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Pd–Si bond lengths. In the eighth Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. Both Pd–Si bond lengths are 2.43 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the twelfth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Pd–Si bond lengths. In the thirteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. In the fourteenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the fifteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the seventeenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the eighteenth Pd site, Pd is bonded in a 4-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the nineteenth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.47 Å) Pd–Si bond lengths. In the twentieth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Sn2Pd)2 by Materials Project

CePd2Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Pd and ten Sn atoms. All Ce–Pd bond lengths are 3.53 Å. There are a spread of Ce–Sn bond distances ranging from 3.40–3.55 Å. Pd is bonded in a 6-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ce, two equivalent Pd, and two Sn atoms. There are one shorter (2.87 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one Ce, four equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanistic Studies of Ligand Substitution, Linkage Isomerism, and Insertion Reactions in Electron Rich Pd(II) Complexes of a Zwitterionic Diimine Ligand

We have prepared cationic palladium complexes possessing a new zwitterionic ligand bis-N,N’–1-(2,4,6-triphenylpyridyl) oxalamide [(N ^ N)Pd(Me)(L)] + [BArF] - , (BArF=3,5-(CF 3 ) 2 C 6 H 3 , L=NCMe, CO). The structure of [(N ^ N)Pd(Me)(CO)] + [BArF] - was determined by X-ray diffraction analysis. Energy Decomposition Analysis (EDA) indi-cates this N ^ N zwitterionic ligand is more electron-donating relative to bidentate diimine ligands. Low temperature NMR analysis shows the existence of linkage isomers with the N ^ N isomer the most stable. Structures were assigned using NMR and DFT analysis. Barriers to interconversion of isomers are ΔG ‡ = 10-12 kcal/mol. Kinetics of acetoni-trile displacement from [(N ^ N)Pd(Me)(NCCH 3 )] + [BArF] - by CD 3 CN, ethylene and t Bu 3 P were measured and mechanisms of exchange determined. The ethylene complex, [(N ^ N)Pd(Me)(C 2 H 4 )] + was generated at -45 °C, and the barrier of migrato-ry insertion determined at 0 °C (ΔG ‡ = 23.4 kcal/mol) and compared to related diimine complexes. The methyl carbonyl complex undergoes migratory insertion in the presence of CO at -70 to -55 °C (ΔG ‡ = ca. 15.7 kcal/mol) to yield the acyl carbonyl complex. Furthermore, the neutral bis-trimethylsilylmethyl complex [(N ^ N)Pd(CH 2 SiMe 3 ) 2 was prepared and characterized by X-ray diffraction analysis. It displays dynamic behavior at very low temperatures in the NMR spectrum (-90 °C, ΔG ‡ =7.9 kcal/mol) which, supported by DFT analysis, is ascribed to rotation of the bulky -CH 2 SiMe 3 groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ce3Pd5 by Materials Project

Pd5Ce3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.96–3.54 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pd atoms. There are two shorter (2.83 Å) and two longer (2.87 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Pd4 by Materials Project

Th3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Th–Pd bond distances ranging from 2.90–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to six equivalent Th and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Th and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Th and three equivalent Pd atoms. There are one shorter (2.96 Å) and two longer (3.03 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Pd5 by Materials Project

Mg3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.64–2.76 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.67–2.96 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Mg atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Mg atoms. In the third Pd site, Pd is bonded in a 8-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPd4 by Materials Project

Pd4Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pd and three equivalent Si atoms. All Pd–Pd bond lengths are 2.86 Å. All Pd–Si bond lengths are 2.46 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. There are three shorter (2.79 Å) and six longer (2.87 Å) Pd–Pd bond lengths. Si is bonded in a 6-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Pd4 by Materials Project

Zr3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.73–3.09 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to six equivalent Zr atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Zr atoms. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Pd4 by Materials Project

Tb3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Tb–Pd bond distances ranging from 2.88–3.31 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Tb atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Tb atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Tb and three equivalent Pd atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Pd4 by Materials Project

Lu3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Lu–Pd bond distances ranging from 2.83–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Lu atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Lu atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Lu and three equivalent Pd atoms. There are one shorter (2.89 Å) and two longer (2.95 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Pd4 by Materials Project

Ho3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ho–Pd bond distances ranging from 2.86–3.30 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ho atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Ho atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Ho and three equivalent Pd atoms. There are one shorter (2.90 Å) and two longer (2.98 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Pd4 by Materials Project

Yb3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.85–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Yb atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Yb atoms. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Pd4 by Materials Project

Pd4Nd3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Nd–Pd bond distances ranging from 2.95–3.41 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Nd atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Nd atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Nd and three equivalent Pd atoms. There are one shorter (2.96 Å) and two longer (3.06 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗